3-[2-(5-methyl-1,2,4-triazol-1-yl)propoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole

C20H17F3N4O3 — CID 118180289

IUPAC3-[2-(5-methyl-1,2,4-triazol-1-yl)propoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole
SMILESCc1ncnn1C(C)COc1noc2ccc(-c3ccc(OC(F)(F)F)cc3)cc12
InChIInChI=1S/C20H17F3N4O3/c1-12(27-13(2)24-11-25-27)10-28-19-17-9-15(5-8-18(17)30-26-19)14-3-6-16(7-4-14)29-20(21,22)23/h3-9,11-12H,10H2,1-2H3
InChIKeyCXOMFHXPBJRJMI-UHFFFAOYSA-N
MW418.38 g/mol
LogP4.93
Rot. Bonds6

About 3-[2-(5-methyl-1,2,4-triazol-1-yl)propoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole

3-[2-(5-methyl-1,2,4-triazol-1-yl)propoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole (PubChem CID 118180289) has the molecular formula C20H17F3N4O3 and a molecular weight of 418.38 g/mol. Its IUPAC name is 3-[2-(5-methyl-1,2,4-triazol-1-yl)propoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole.

Molecular Properties

Compound Name3-[2-(5-methyl-1,2,4-triazol-1-yl)propoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole
PubChem CID118180289
Molecular FormulaC20H17F3N4O3
Molecular Weight418.38 g/mol
Exact Mass418.13
IUPAC Name3-[2-(5-methyl-1,2,4-triazol-1-yl)propoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole
SMILESCc1ncnn1C(C)COc1noc2ccc(-c3ccc(OC(F)(F)F)cc3)cc12
InChIInChI=1S/C20H17F3N4O3/c1-12(27-13(2)24-11-25-27)10-28-19-17-9-15(5-8-18(17)30-26-19)14-3-6-16(7-4-14)29-20(21,22)23/h3-9,11-12H,10H2,1-2H3
InChIKeyCXOMFHXPBJRJMI-UHFFFAOYSA-N
XLogP4.93
TPSA75.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.38
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(5-methyl-1,2,4-triazol-1-yl)propoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole?
The IUPAC name of 3-[2-(5-methyl-1,2,4-triazol-1-yl)propoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole (CID 118180289) is 3-[2-(5-methyl-1,2,4-triazol-1-yl)propoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole.
What is the SMILES notation for 3-[2-(5-methyl-1,2,4-triazol-1-yl)propoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole?
The canonical SMILES for 3-[2-(5-methyl-1,2,4-triazol-1-yl)propoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole is Cc1ncnn1C(C)COc1noc2ccc(-c3ccc(OC(F)(F)F)cc3)cc12.
What is the InChIKey of 3-[2-(5-methyl-1,2,4-triazol-1-yl)propoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole?
The InChIKey is CXOMFHXPBJRJMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4O3/c1-12(27-13(2)24-11-25-27)10-28-19-17-9-15(5-8-18(17)30-26-19)14-3-6-16(7-4-14)29-20(21,22)23/h3-9,11-12H,10H2,1-2H3.
What are the key properties of 3-[2-(5-methyl-1,2,4-triazol-1-yl)propoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole?
3-[2-(5-methyl-1,2,4-triazol-1-yl)propoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole has a molecular weight of 418.38 g/mol, XLogP of 4.93, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(5-methyl-1,2,4-triazol-1-yl)propoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole is sourced from PubChem (CID 118180289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).